3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide

C21H16N8O2 — CID 139236327

IUPAC3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide
SMILESNc1n[nH]c(-c2ccccc2)c1C(=O)Nc1cc(=O)n2c(-c3ccccc3)n[nH]c2n1
InChIInChI=1S/C21H16N8O2/c22-18-16(17(25-26-18)12-7-3-1-4-8-12)20(31)23-14-11-15(30)29-19(27-28-21(29)24-14)13-9-5-2-6-10-13/h1-11H,(H,23,31)(H,24,28)(H3,22,25,26)
InChIKeyWDLWRDIRCCPSPX-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.31
Rot. Bonds4

About 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide

3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 139236327) has the molecular formula C21H16N8O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID139236327
Molecular FormulaC21H16N8O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide
SMILESNc1n[nH]c(-c2ccccc2)c1C(=O)Nc1cc(=O)n2c(-c3ccccc3)n[nH]c2n1
InChIInChI=1S/C21H16N8O2/c22-18-16(17(25-26-18)12-7-3-1-4-8-12)20(31)23-14-11-15(30)29-19(27-28-21(29)24-14)13-9-5-2-6-10-13/h1-11H,(H,23,31)(H,24,28)(H3,22,25,26)
InChIKeyWDLWRDIRCCPSPX-UHFFFAOYSA-N
XLogP2.31
TPSA146.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide (CID 139236327) is 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide is Nc1n[nH]c(-c2ccccc2)c1C(=O)Nc1cc(=O)n2c(-c3ccccc3)n[nH]c2n1.
What is the InChIKey of 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is WDLWRDIRCCPSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2/c22-18-16(17(25-26-18)12-7-3-1-4-8-12)20(31)23-14-11-15(30)29-19(27-28-21(29)24-14)13-9-5-2-6-10-13/h1-11H,(H,23,31)(H,24,28)(H3,22,25,26).
What are the key properties of 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide?
3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-oxo-3-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 139236327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).